MMsINC Database Search


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MMsINC code: MMs00388079

Type: Neutral
Formula: C₂₁H₁₇N₅O₄

SMILES:

o1c2cc(NC(=O)Cn3c4c(nc3)N(C)C(=O)N(C)C4=O)ccc2c2c1cccc2

InChI:

InChI=1/C21H17N5O4/c1-24-19-18(20(28)25(2)21(24)29)26(11-22-19)10-17(27)23-12-7-8-14-13-5-3-4-6-15(13)30-16(14)9-12/h3-9,11H,10H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1827 kcal/mol

Physical Properties
Molecular Weight: 403.398 g/mol	logS: -5.97677	SlogP: 3.3294	Reactive groups: 0

Topological Properties
Globularity: 0.0729098	Sterimol/B1: 2.25225	Sterimol/B2: 4.01789	Sterimol/B3: 6.24885
Sterimol/B4: 6.5019	Sterimol/L: 18.5926

Surface and Volume Properties
Accessible surface: 651.435	Positive charged surface: 438.938	Negative charged surface: 201.359	Volume: 355.375
Hydrophobic surface: 516.406	Hydrophilic surface: 135.029

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.